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CAS 160369-83-5 N-(5-AMINO-1-CARBOXYPENTYL)IMINODIACETIC ACID molecular structure lightbox
CAS RN: 160369-83-5

N-(5-AMINO-1-CARBOXYPENTYL)IMINODIACETIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251017 10mg / 50mg / 100mg / 500mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS160369-83-5
  • Purity/Analytical Methods: >99.0%
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160369-83-5 / (2S)-6-amino-2-[bis(carboxymethyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid

Standard CAS: 160369-83-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160369-83-5
Multi CAS
No
Molecular Formula
C12H19F3N2O8
Molecular Weight
376.280000
Exact Mass
376.109350
SMILES
C(CCN)C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C10H18N2O6.C2HF3O2/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16;3-2(4,5)1(6)7/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18);(H,6,7)/t7-;/m0./s1
InChIKey
PKZCFUDHJJGMPN-FJXQXJEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.67
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
5
Molar refractivity
74.86
TPSA
178.46

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.27
XLogP3
-0.33
Consensus LogP
-0.31
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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